-
hept-1-ene Molecule
InChIKey ZGEGCLOFRBLKSE-UHFFFAOYSA-N Molecular Formula C7H14
Related Dataset(s)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1-HEPTENE; CI-B; MS
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- correlation spectroscopy (COSY)
- distortionless enhancement with polarization transfer (DEPT)
- distortionless enhancement with polarization transfer (DEPT)
-
hexadecanoic acid Molecule
InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-N Molecular Formula C16H32O2
Related Dataset(s)
- Palmitic acid (NMR); LC-ESI-QTOF; MS
- Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP:117
- Palmitic acid (NMR); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_COSY_400MHz_JDX.jdx]
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_1HNMR_400MHz_Jeol.jdf]
- Palmitic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
- Palmitic acid (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_13CNMR_400MHz_JDX.jdx]
- Palmitic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
- Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP:73
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- Palmitic acid; LC-ESI-IT; MS2; m/z: 255.3; [M-H]-
- Palmitic acid (NMR); LC-ESI-QTOF; MS
- Palmitic acid (NMR); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_1HNMR_400MHz_JDX.jdx]
- PALMITIC ACID; EI-B; MS
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_HMBC_400MHz_Jeol.jdf]
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]
-
hexane-1,6-diol Molecule
InChIKey XXMIOPMDWAUFGU-UHFFFAOYSA-N Molecular Formula C6H14O2
Related Dataset(s)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 1,6-HEXANEDIOL; EI-B; MS
- distortionless enhancement with polarization transfer (DEPT)
- 1,6-HEXANEDIOL; EI-B; MS
- correlation spectroscopy (COSY)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
-
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate Molecule
InChIKey ZPUCINDJVBIVPJ-UHFFFAOYSA-N Molecular Formula C17H21NO4
Related Dataset(s)
- Cocaine; LC-ESI-QTOF; MS2; 60 V
- Cocaine; LC-ESI-QTOF; MS2; 70 V
- Cocaine; LC-ESI-QTOF; MS2; 10 V
- 50-36-2[13c-apt.fid.dx]
- Cocaine; LC-ESI-QTOF; MS2; 140 V
- Cocaine.hmbc
- 50-36-2.hsqc
- Cocaine.hsqc
- 50-36-2.cosy
- Cocaine[1]
- Cocaine; LC-ESI-QTOF; MS2; 130 V
- Cocaine[4]
- Cocaine; LC-ESI-QTOF; MS2; 100 V
- Cocaine; LC-ESI-QTOF; MS2; 40 V
- Cocaine; LC-ESI-QTOF; MS2; 110 V
- Cocaine.aptjmod
- 50-36-2[1h.dx]
- Cocaine[2]
- 50-36-2.proton
- Cocaine; LC-ESI-QTOF; MS2; 40 V
- Cocaine.cosy
- Cocaine[5]
- Cocaine.noesy
- Cocaine; LC-ESI-QTOF; MS2; 90 V
- 50-36-2.noesy
- Cocaine; LC-ESI-QTOF; MS2; 80 V
- Cocaine; LC-ESI-QTOF; MS2; 150 V
- 50-36-2.hmbc
- Cocaine; LC-ESI-QTOF; MS2; 20 V
- Cocaine.1d
- Cocaine; LC-ESI-QTOF; MS2; 30 V
- Cocaine; LC-ESI-QTOF; MS2; 120 V
- Cocaine; LC-ESI-QTOF; MS2; 50 V
- 50-36-2[13c-apt.dx]
- Cocaine[3]
- Cocaine[6]
-
oxirane Molecule
InChIKey IAYPIBMASNFSPL-UHFFFAOYSA-N
Related Dataset(s)
- PEG 10k[109]
- PEG 2k[83]
- PEG 10k[112]
- PEG 2k[94]
- PEG 40k[134]
- PEG 2k[92]
- ETHYLENE-OXIDE; EI-B; MS
- PEG 2k[90]
- PEG 5k[109]
- PEG 5k[103]
- PEG 2k[80]
- PEG 40k[126]
- PEG 10k[102]
- PEG 40k[125]
- PEG 10k[103]
- PEG 40k[132]
- PEG 20k[122]
- PEG 20k[121]
- PEG 5k[11]
- PEG 2k[89]
- PEG 2k[85]
- PEG 10k[105]
- PEG 5k[108]
- PEG 10k[107]
- PEG 5k[105]
- PEG 10k[104]
- PEG 20k[123]
- PEG 5k.
- PEG 5k[101]
- PEG 5k[110]
- PEG 10k[111]
- PEG 5k[102]
- PEG 10k[106]
- PEG 2k[96]
- PEG 5k[100]
- PEG 2k[88]
- PEG 40k[133]
- PEG 20k[118]
- PEG 40k[128]
- PEG 5k[10]
- PEG 2k[84]
- PEG 5k[104]
- PEG 2k[91]
- PEG 2k[87]
- PEG 40k[131]
- PEG 10k[110]
- PEG 20k[119]
- PEG 20k[116]
- PEG 40k[124]
- PEG 20k[112]
- PEG 10k[96]
- PEG 20k[115]
- PEG 2k[82]
- PEG 10k[108]
- PEG 20k[113]
- PEG 40k[135]
- PEG 20k[114]
- PEG 5k[107]
-
pentanoic acid Molecule
InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-N Molecular Formula C5H10O2
Related Dataset(s)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- Pentanoic acid; LC-ESI-IT; MS2; m/z: 101.2; [M-H]-
- Propylacetic acid, 1-Butanecarboxylic acid, Valerate, Valerianic acid, Carboxylic Acid C5, n-Valeric acid, Pentanoic acid, Pentanoate, Pentane Acid; LC-ESI-QQ; MS2
- Pentanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
- Pentanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
- VALERIC ACID; EI-B; MS
- Pentanoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
- VALERIC ACID; EI-B; MS
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Propylacetic acid, 1-Butanecarboxylic acid, Valerate, Valerianic acid, Carboxylic Acid C5, n-Valeric acid, Pentanoic acid, Pentanoate, Pentane Acid; LC-ESI-QQ; MS2
- Pentanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
- Pentanoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
-
phenylphosphonic acid Molecule
InChIKey QLZHNIAADXEJJP-UHFFFAOYSA-N Molecular Formula C6H7O3P
Related Dataset(s)
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 10 V
- Phenylphosphonic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 10 V
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]-
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 70 V
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
- PHENYLPHOSPHONIC ACID; EI-B; MS
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 40 V
- distortionless enhancement with polarization transfer (DEPT)
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 120 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 40 V
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 110 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 60 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 60 V
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 140 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 20 V
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 40 V
- Phenylphosphonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 80 V
- mass spectrometry (MS)
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]-
- infrared absorption spectroscopy (IR)
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 40 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 130 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 30 V
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
- Phenylphosphonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 30 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 50 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 150 V
- 31P nuclear magnetic resonance spectroscopy (31P NMR)
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 20 V
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 100 V
- Phenylphosphonic Acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]-
- Phenylphosphonic acid; LC-ESI-QTOF; MS2; 90 V
-
prop-2-enylbenzene Molecule
InChIKey HJWLCRVIBGQPNF-UHFFFAOYSA-N Molecular Formula C9H10
Related Dataset(s)
-
pyridine-3-carboxylic acid Molecule
InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-N Molecular Formula C6H5NO2
Related Dataset(s)
- Nicotinic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
- Nicotinic acid, 59-67-6[1]
- Nicotinic acid, 59-67-6[4]
- Nicotinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
- Nicotinic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
- Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3, pyridine-3-carboxylic acid; LC-ESI-QTOF; MS2
- Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3; LC-ESI-QQ; MS2
- Nicotinic acid; GC-EI-TOF; MS; n TMS; RT:443.793 sec
- Nicotinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
- Nicotinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
- Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:136
- Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:78
- Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
- Nicotinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
- Nicotinic acid, 59-67-6[5]
- Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP:136
- Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Nicotinic acid, 59-67-6[6]
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
- Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3, pyridine-3-carboxylic acid; LC-ESI-QTOF; MS2
- Nicotinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
- Nicotinic acid, 59-67-6[3]
- Nicotinic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- Nicotinic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
- Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- NICOTINIC ACID; EI-B; MS
- Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3; LC-ESI-QQ; MS2
- Nicotinic acid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
- Nicotinic acid, 59-67-6[2]
- Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3; LC-ESI-QQ; MS2
- Nicotinic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- Nicotinic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- Nicotinic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
- Nicotinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
-
quinoxaline Molecule
InChIKey XSCHRSMBECNVNS-UHFFFAOYSA-N Molecular Formula C8H6N2
Related Dataset(s)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- QUINOXALINE; EI-B; MS
- infrared absorption spectroscopy (IR)
- mass spectrometry (MS)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- mass spectrometry (MS)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- infrared absorption spectroscopy (IR)
- Quinoxaline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- elemental analysis (EA)
- QUINOXALINE; EI-B; MS
-
tetrabutylazanium;bromide Molecule
InChIKey JRMUNVKIHCOMHV-UHFFFAOYSA-M Molecular Formula C16H36BrN
Related Dataset(s)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- TETRABUTYLAMMONIUM BROMIDE; EI-B; MS
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H--1H correlation spectroscopy (1H-1H COSY)
-
tetrabutylazanium;iodide Molecule
InChIKey DPKBAXPHAYBPRL-UHFFFAOYSA-M Molecular Formula C16H36IN
Related Dataset(s)
- TETRABUTYLAMMONIUM IODIDE; EI-B; MS
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
